N-(2-fluoro-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-7-(4H-1,2,4-triazol-3-yl)benzo[c][2,6]naphthyridin-5-amine

ID: ALA1915641

Chembl Id: CHEMBL1915641

PubChem CID: 44222969

Max Phase: Preclinical

Molecular Formula: C26H24FN7O

Molecular Weight: 469.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cc(OCCN2CCCC2)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12

Standard InChI:  InChI=1S/C26H24FN7O/c27-22-14-17(35-13-12-34-10-1-2-11-34)6-7-23(22)31-26-19-8-9-28-15-21(19)18-4-3-5-20(24(18)32-26)25-29-16-30-33-25/h3-9,14-16H,1-2,10-13H2,(H,31,32)(H,29,30,33)

Standard InChI Key:  WFKZLRQOFSFNJO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1915641

   N-[2-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 469.52

Molecular Weight (Monoisotopic): 469.2026

AlogP: 4.93

#Rotatable Bonds: 7

Polar Surface Area: 91.85

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.68

CX Basic pKa: 8.78

CX LogP: 2.97

CX LogD: 1.83

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -1.54

References

1. Pierre F, Stefan E, Nédellec AS, Chevrel MC, Regan CF, Siddiqui-Jain A, Macalino D, Streiner N, Drygin D, Haddach M, O'Brien SE, Anderes K, Ryckman DM..  (2011)  7-(4H-1,2,4-Triazol-3-yl)benzo[c][2,6]naphthyridines: a novel class of Pim kinase inhibitors with potent cell antiproliferative activity.,  21  (22): [PMID:21982499] [10.1016/j.bmcl.2011.09.059]

Source

Source(1):

• Scientific Literature